CID 42948

2,2',4,4',5,5'-hexabromobiphenyl

Structural Information

Molecular Formula
C12H4Br6
SMILES
C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br
InChI
InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
InChIKey
HMBBJSKXDBUNNT-UHFFFAOYSA-N
Compound name
1,2,4-tribromo-5-(2,4,5-tribromophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

70
References

974
Patents

621.5413 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.548576 180.1
[M+Na]+ 644.530518 189.4
[M-H]- 620.534024 184.1
[M+NH4]+ 639.575123 185.8
[M+K]+ 660.504458 179.2
[M+H-H2O]+ 604.538560 194.2
[M+HCOO]- 666.539501 182.8
[M+CH3COO]- 680.555151 182.8
[M+Na-2H]- 642.515966 178.4
[M]+ 621.54075142 201.1
[M]- 621.54184858 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe